Sample directories: adf/Diimina_NOCV/ and adf/Hplus_CO_etsnocv
Example for calculation of ETS-NOCV for spin-restricted fragments. ETS-NOCV: energy analysis using the Natural Orbitals for Chemical Valence. The ethylene molecule and a Ni-diimina form a complex together. This example will be discussed first. The other example is H+ and CO form together HCO+, this example is similar to the discussed example. All electron basis sets are required.
First the two fragments are calculated.
$ADFBIN/adf << eor Title: et-----Ni-diimina: ethylene run atoms cartesian C -0.430177075 -1.815433265 0.860288229 C -0.363705637 -1.910722338 -0.515633302 H 0.533109934 -2.284970854 -1.016904201 H -1.279922499 -1.884673940 -1.115144723 H -1.389295819 -1.753589602 1.377541080 H 0.440296224 -2.041861443 1.484489314 end basis Type DZP Core Small end symmetry NOSYM xc gga scf becke perdew end endinput eor mv TAPE21 t21.etfrag $ADFBIN/adf << eor Title: et-----Ni-diimina: Ni-diimina run atoms cartesian Ni 0.022615419 0.037783871 0.025751533 N 0.386170317 1.871072585 0.306265538 C 1.612863056 2.248007643 0.148716016 C 2.540686607 1.163409862 -0.183603690 N 1.976290003 0.008161589 -0.301176178 H -0.288333328 2.609667211 0.546869047 H 1.942601454 3.283060847 0.269249237 H 3.613259273 1.338293482 -0.302134814 H 2.621707427 -0.766258151 -0.517479818 H -1.351756655 0.253389698 0.386197419 end charge 1 basis Type DZP Core Small end symmetry NOSYM xc gga scf becke perdew end endinput eor mv TAPE21 t21.Nifrag
Next these fragments are used in the calculation of the full complex. The keys ETSNOCV and 'PRINT etslowdin' are needed in this case to to analyze the bonding in the molecule with respect to the fragments. The symmetry must be NOSYM.
$ADFBIN/adf << eor Title: et-----Ni-diimina run atoms Ni 0.022615419 0.037783871 0.025751533 f=k N 0.386170317 1.871072585 0.306265538 f=k C 1.612863056 2.248007643 0.148716016 f=k C 2.540686607 1.163409862 -0.183603690 f=k N 1.976290003 0.008161589 -0.301176178 f=k H -0.288333328 2.609667211 0.546869047 f=k H 1.942601454 3.283060847 0.269249237 f=k H 3.613259273 1.338293482 -0.302134814 f=k H 2.621707427 -0.766258151 -0.517479818 f=k H -1.351756655 0.253389698 0.386197419 f=k C -0.430177075 -1.815433265 0.860288229 f=m C -0.363705637 -1.910722338 -0.515633302 f=m H 0.533109934 -2.284970854 -1.016904201 f=m H -1.279922499 -1.884673940 -1.115144723 f=m H -1.389295819 -1.753589602 1.377541080 f=m H 0.440296224 -2.041861443 1.484489314 f=m end charge 1 fragments m t21.etfrag k t21.Nifrag end symmetry NOSYM xc gga scf becke perdew end ETSNOCV print etslowdin endinput eor
Next one could do densf calculations, to view the natural orbitals in this method, see also the the documentation for the densf analysis program and the ADF-GUI. Input is the TAPE21 of the molecular calculation.
$ADFBIN/densf << eor GRID MEDIUM NOCV THRESH 0.01 END END INPUT eor mv TAPE41 nocv2.t41 $ADFBIN/densf << eor GRID MEDIUM NOCV ALL END END INPUT eor mv TAPE41 nocv3.t41
